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Electronic potential energies of Mg2 ground state

Potential energy curves for the X 1Σg+ state of Mg2a

R (bohr)bHartree-Fockc Hartree-Fock + van der Waals correlationHartree-Fock + intra-atomic correlationd
4.5013 905.7......
5.007582.84394.19952.1
5.504196.61427.56143.8
6.002388.155.33878.4
6.501404.6-462.72486.0
7.00850.5-610.11602.6
7.50524.5-601.81030.3
12.001.1-96.115.4
a Energies in cm-1.
b 1 bohr = 0.529 1772 Å.
c Asymptotic energy = -399.228 68 hartree.
d Asymptotic energy = -399.287 10 hartree. 1 hartree = 219 474.6 cm-1.

Reference

Created November 2, 2015, Updated August 25, 2016